ChemSpider 2D Image | 3,5-Dibromo-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one | C18H17Br2NO3

3,5-Dibromo-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

  • Molecular FormulaC18H17Br2NO3
  • Average mass455.141 Da
  • Monoisotopic mass452.957489 Da
  • ChemSpider ID24628835

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,5-Dibromo-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one [ACD/IUPAC Name]
Spiro[cyclohexa-2,5-diene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 3,5-dibromo-2',3',8',8'a-tetrahydro-6'-hydroxy-5'-methoxy-1'-methyl- [ACD/Index Name]
SALDEDINE A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.717
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 28.58
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 53.13
ACD/KOC (pH 7.4): 550.60
Polar Surface Area: 50 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 249.4±5.0 cm3

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